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github.com/westpa/westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
https://github.com/westpa/westpa

fixes for mab split and mab_log reporting

atbogetti opened this pull request over 2 years ago

Set 'istate_status_names' and 'istate_type_names' class attributes.

jpthompson17 opened this pull request over 2 years ago

Documentation Fix

jeremyleung521 opened this pull request over 2 years ago

update codecov to v2

jeremyleung521 opened this pull request over 2 years ago

Westpa2 mab info

jeremyleung521 opened this pull request over 2 years ago

Fix for HDF5MDTrajectory(trace)

jeremyleung521 opened this pull request over 2 years ago

Make bin occupancy reporting accurate for all bin mapper types

atbogetti opened this pull request over 2 years ago

MAB bottleneck detection now obeys direction option

atbogetti opened this pull request over 2 years ago

Fixes to Processes Manager on MacOS

jeremyleung521 opened this pull request over 2 years ago

Fix recycling when using HDF5 Framework

jeremyleung521 opened this pull request over 2 years ago

Port of w_pdist custom weights for WESTPA 2.0

jeremyleung521 opened this pull request over 2 years ago

Added a MAB option to "skip" splitting in a specified pcoord dimension

atbogetti opened this pull request over 2 years ago

MABBinMapper Fix for restarting a partially-completed iteration

jeremyleung521 opened this pull request over 2 years ago

New BinlessMapper functionality + Misc Fixes

jeremyleung521 opened this pull request over 2 years ago

WESTPA 1.0 Plothist misc fix

jeremyleung521 opened this pull request over 2 years ago

WESTPA2.0 miscfix for plothist

jeremyleung521 opened this pull request over 2 years ago

Added a new BinlessMapper for WESTPA

atbogetti opened this pull request over 2 years ago

Allowed initial states to be stored when using the HDF5 framework

SHZ66 opened this pull request over 2 years ago

Fixing w_trace for WESTPA 2.0

jeremyleung521 opened this pull request almost 3 years ago

modified README for sphinx and project for interim 2.0 dev releases

jeremyleung521 opened this pull request almost 3 years ago

WESTPA 2.0 Documentation Fix

jeremyleung521 opened this pull request almost 3 years ago

Decoupling all plugins in westext

jeremyleung521 opened this pull request almost 3 years ago

port of PR #169 to WESTPA 1.0

jeremyleung521 opened this pull request almost 3 years ago

Added option for constant number of total walkers

atbogetti opened this pull request almost 3 years ago

Making Start States Compatible with the HDF5 Framework

jeremyleung521 opened this pull request about 3 years ago

Added in the option to specify min/max weight thresholds in west.cfg (Attempt #2)

atbogetti opened this pull request about 3 years ago

Making sim_manager.initialize() arguments explicit in w_init

jeremyleung521 opened this pull request about 3 years ago

add python 3.10 to the list for CI

jeremyleung521 opened this pull request about 3 years ago

Fix for CI failure while linting with black

jeremyleung521 opened this pull request about 3 years ago

Added in the option to specify min/max weight thresholds in west.cfg

atbogetti opened this pull request about 3 years ago

Integrated RED scheme rate estimation as the w_red tool.

atbogetti opened this pull request about 3 years ago

Changing y-axis label for plothist 'energy' mode

atbogetti opened this pull request over 3 years ago

Fixed a bug in w_trace that resulted from h5py 3.0 upgrade

atbogetti opened this pull request over 3 years ago

Fix w_trace for h5py 3

jeremyleung521 opened this pull request over 3 years ago

Rolling back binhash fix from #186

jeremyleung521 opened this pull request over 3 years ago

added no-reweight option to w_multi_west

jeremyleung521 opened this pull request over 3 years ago

Kinetics Tool fix (Numpy 1.19 deprecation)

jeremyleung521 opened this pull request over 3 years ago

2020.05 - Bug fixes

jeremyleung521 opened this pull request over 3 years ago

w_bins fix

jeremyleung521 opened this pull request over 3 years ago

WESTPA 2.0 byte string fix

jeremyleung521 opened this pull request over 3 years ago

w_multi_west fix (WESTPA 2.0)

jeremyleung521 opened this pull request over 3 years ago

rsplit error while initializing

jeremyleung521 opened this issue over 3 years ago

Weights are not normalized assertion error

jeremyleung521 opened this issue over 3 years ago

Pcoord Shape Error

jeremyleung521 opened this issue over 3 years ago

Sphinx Documentation

jeremyleung521 opened this pull request almost 4 years ago

Executable propagator fails to set loader for dataset with already initialized config

synapticarbors opened this issue over 4 years ago

Notebook launched with w_jupyter throws pickling error when calling w_main()

jdrusso opened this issue over 4 years ago

WESTPA Restructuring

synapticarbors opened this pull request over 4 years ago

Custom weights option for w_pdist

ASinanSaglam opened this pull request about 6 years ago

bin labels incorrect with RecursiveBinMapper

synapticarbors opened this issue over 10 years ago

`max_run_wallclock` not converted properly depending on format

synapticarbors opened this issue over 10 years ago